3-(4-nitrophenoxy)benzoic acid

C13H9NO5 — CID 767919

IUPAC3-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)
InChIKeyRMCHRSGYGNEWJY-UHFFFAOYSA-N
MW259.22 g/mol
LogP3.09
Rot. Bonds4

About 3-(4-nitrophenoxy)benzoic acid

3-(4-nitrophenoxy)benzoic acid (PubChem CID 767919) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-nitrophenoxy)benzoic acid
PubChem CID767919
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name3-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)
InChIKeyRMCHRSGYGNEWJY-UHFFFAOYSA-N
XLogP3.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Nitrophenyl phenylacetate
CID 532302
1-[4-(4-Nitrophenoxy)phenyl]ethanone
CID 238604
3,5-Bis(4-nitrophenoxy)benzoic acid
CID 16760376
4-Nitro-benzoic acid phenyl ester
CID 95884
3-Nitrodibenzo[b,f]oxepine-1-carboxylic acid
CID 4912758
3-Methylphenyl 3,5-dinitrobenzoate
CID 258337
2-[2-(4-Nitrophenoxy)ethoxy]benzaldehyde
CID 578365
2-Butoxy-5-nitrobenzoic acid
CID 2992256
4-Nitrophenyl 4-nitrobenzoate
CID 347061
Benzoic acid, 4-nitrophenyl ester
CID 70396
3-Butoxy-4-nitrobenzoic acid
CID 253531
4-(4-Nitrophenoxy)benzoic acid
CID 292066

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)benzoic acid?
The IUPAC name of 3-(4-nitrophenoxy)benzoic acid (CID 767919) is 3-(4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-(4-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-(4-nitrophenoxy)benzoic acid is O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(4-nitrophenoxy)benzoic acid?
The InChIKey is RMCHRSGYGNEWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16).
What are the key properties of 3-(4-nitrophenoxy)benzoic acid?
3-(4-nitrophenoxy)benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 767919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).